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IBS-ZINC04340548

 MMsINC code: MMs01885438
Type: Neutral
Formula: C15H17NO4
SMILES:   O1c2c(ccc(O)c2C)C(=CC1=O)CN1CCOCC1
InChI:   InChI=1/C15H17NO4/c1-10-13(17)3-2-12-11(8-14(18)20-15(10)12)9-16-4-6-19-7-5-16/h2-3,8,17H,4-7,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -2.76848  SlogP: 1.33522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109101  Sterimol/B1: 3.0481  Sterimol/B2: 4.20785  Sterimol/B3: 4.56257
  Sterimol/B4: 5.60609  Sterimol/L: 13.8652 
 
 Surface and Volume Properties
  Accessible surface: 480.44  Positive charged surface: 341.767  Negative charged surface: 138.673  Volume: 256.5
  Hydrophobic surface: 355.18  Hydrophilic surface: 125.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01885439
IBS-ZINC04340548